N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide

C30H27N5O3S — CID 53019358

IUPACN-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide
SMILESCn1nc(CN(C(=O)c2ccccc2)c2ccccc2)c2c1CCN(S(=O)(=O)c1cccc3cccnc13)C2
InChIInChI=1S/C30H27N5O3S/c1-33-27-17-19-34(39(37,38)28-16-8-12-22-13-9-18-31-29(22)28)20-25(27)26(32-33)21-35(24-14-6-3-7-15-24)30(36)23-10-4-2-5-11-23/h2-16,18H,17,19-21H2,1H3
InChIKeyYYEJVRIESPYSRY-UHFFFAOYSA-N
MW537.65 g/mol
LogP4.56
Rot. Bonds6

About N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide

N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide (PubChem CID 53019358) has the molecular formula C30H27N5O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide.

Molecular Properties

Compound NameN-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide
PubChem CID53019358
Molecular FormulaC30H27N5O3S
Molecular Weight537.65 g/mol
Exact Mass537.18
IUPAC NameN-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide
SMILESCn1nc(CN(C(=O)c2ccccc2)c2ccccc2)c2c1CCN(S(=O)(=O)c1cccc3cccnc13)C2
InChIInChI=1S/C30H27N5O3S/c1-33-27-17-19-34(39(37,38)28-16-8-12-22-13-9-18-31-29(22)28)20-25(27)26(32-33)21-35(24-14-6-3-7-15-24)30(36)23-10-4-2-5-11-23/h2-16,18H,17,19-21H2,1H3
InChIKeyYYEJVRIESPYSRY-UHFFFAOYSA-N
XLogP4.56
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide?
The IUPAC name of N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide (CID 53019358) is N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide.
What is the SMILES notation for N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide?
The canonical SMILES for N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide is Cn1nc(CN(C(=O)c2ccccc2)c2ccccc2)c2c1CCN(S(=O)(=O)c1cccc3cccnc13)C2.
What is the InChIKey of N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide?
The InChIKey is YYEJVRIESPYSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3S/c1-33-27-17-19-34(39(37,38)28-16-8-12-22-13-9-18-31-29(22)28)20-25(27)26(32-33)21-35(24-14-6-3-7-15-24)30(36)23-10-4-2-5-11-23/h2-16,18H,17,19-21H2,1H3.
What are the key properties of N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide?
N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide has a molecular weight of 537.65 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide is sourced from PubChem (CID 53019358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).